[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[(5-phenyl-1H-pyrazol-3-yl)carbamoylamino]ethyl] formate

C28H23FN6O4 — CID 58032550

IUPAC[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[(5-phenyl-1H-pyrazol-3-yl)carbamoylamino]ethyl] formate
SMILESCc1ccc(-c2nc(-c3ccc(CC(NC(=O)Nc4cc(-c5ccccc5)[nH]n4)OC=O)cc3F)no2)cc1
InChIInChI=1S/C28H23FN6O4/c1-17-7-10-20(11-8-17)27-32-26(35-39-27)21-12-9-18(13-22(21)29)14-25(38-16-36)31-28(37)30-24-15-23(33-34-24)19-5-3-2-4-6-19/h2-13,15-16,25H,14H2,1H3,(H3,30,31,33,34,37)
InChIKeyXDUPXKLLFLNEEA-UHFFFAOYSA-N
MW526.53 g/mol
LogP5.10
Rot. Bonds9

About [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[(5-phenyl-1H-pyrazol-3-yl)carbamoylamino]ethyl] formate

[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[(5-phenyl-1H-pyrazol-3-yl)carbamoylamino]ethyl] formate (PubChem CID 58032550) has the molecular formula C28H23FN6O4 and a molecular weight of 526.53 g/mol. Its IUPAC name is [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[(5-phenyl-1H-pyrazol-3-yl)carbamoylamino]ethyl] formate.

Molecular Properties

Compound Name[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[(5-phenyl-1H-pyrazol-3-yl)carbamoylamino]ethyl] formate
PubChem CID58032550
Molecular FormulaC28H23FN6O4
Molecular Weight526.53 g/mol
Exact Mass526.18
IUPAC Name[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[(5-phenyl-1H-pyrazol-3-yl)carbamoylamino]ethyl] formate
SMILESCc1ccc(-c2nc(-c3ccc(CC(NC(=O)Nc4cc(-c5ccccc5)[nH]n4)OC=O)cc3F)no2)cc1
InChIInChI=1S/C28H23FN6O4/c1-17-7-10-20(11-8-17)27-32-26(35-39-27)21-12-9-18(13-22(21)29)14-25(38-16-36)31-28(37)30-24-15-23(33-34-24)19-5-3-2-4-6-19/h2-13,15-16,25H,14H2,1H3,(H3,30,31,33,34,37)
InChIKeyXDUPXKLLFLNEEA-UHFFFAOYSA-N
XLogP5.10
TPSA135.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.53
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[(5-phenyl-1H-pyrazol-3-yl)carbamoylamino]ethyl] formate?
The IUPAC name of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[(5-phenyl-1H-pyrazol-3-yl)carbamoylamino]ethyl] formate (CID 58032550) is [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[(5-phenyl-1H-pyrazol-3-yl)carbamoylamino]ethyl] formate.
What is the SMILES notation for [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[(5-phenyl-1H-pyrazol-3-yl)carbamoylamino]ethyl] formate?
The canonical SMILES for [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[(5-phenyl-1H-pyrazol-3-yl)carbamoylamino]ethyl] formate is Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)Nc4cc(-c5ccccc5)[nH]n4)OC=O)cc3F)no2)cc1.
What is the InChIKey of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[(5-phenyl-1H-pyrazol-3-yl)carbamoylamino]ethyl] formate?
The InChIKey is XDUPXKLLFLNEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O4/c1-17-7-10-20(11-8-17)27-32-26(35-39-27)21-12-9-18(13-22(21)29)14-25(38-16-36)31-28(37)30-24-15-23(33-34-24)19-5-3-2-4-6-19/h2-13,15-16,25H,14H2,1H3,(H3,30,31,33,34,37).
What are the key properties of [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[(5-phenyl-1H-pyrazol-3-yl)carbamoylamino]ethyl] formate?
[2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[(5-phenyl-1H-pyrazol-3-yl)carbamoylamino]ethyl] formate has a molecular weight of 526.53 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[(5-phenyl-1H-pyrazol-3-yl)carbamoylamino]ethyl] formate is sourced from PubChem (CID 58032550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).